5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 427472
• 分子式: C27H33N5O2S
• 平均质量: 491.64822
• 单一同位素质量: 491.23549632
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C27H33N5O2S/c1-18-23-25(30-22-8-4-6-19-5-2-3-7-21(19)22)28-17-29-26(23)35-24(18)27(33)32-11-9-20(10-12-32)31-13-15-34-16-14-31/h2-3,5,7,17,20,22H,4,6,8-16H2,1H3,(H,28,29,30)
• InChIKey: VSRRIUOECXTAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-6-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-6-{[4-(4-morpholinyl)-1-piperidinyl]carbonyl}-N-(1,2,3,4-tetrahydro-1-naphthalenyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.738253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9928708
• LogD (pH = 7.4): 3.5563335
• Log P: 3.825883
• 摩尔折射率: 141.5394 cm^3
• 极化性: 53.291286 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.47
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4