6-(cyclohex-3-en-1-ylmethyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 318245
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)CC1CC=CCC1)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)CC1CCC=CC1
• InChI: InChI=1S/C20H29N5O/c1-21-20-22-17-9-12-24(13-15-7-3-2-4-8-15)14-16(17)18(23-20)19(26)25-10-5-6-11-25/h2-3,15H,4-14H2,1H3,(H,21,22,23)
• InChIKey: SCYRAOTYSOBZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohex-3-en-1-ylmethyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: 6-(cyclohex-3-en-1-ylmethyl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: 6-(3-cyclohexen-1-ylmethyl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.59

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.061861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46306378
• LogD (pH = 7.4): 1.3060523
• Log P: 2.0544102
• 摩尔折射率: 107.039 cm^3
• 极化性: 39.159378 Å^3
• 极化表面积: 61.36 Å^2