N-methyl-4-(pyrrolidine-1-carbonyl)-6-{thieno[3,2-d]pyrimidin-4-yl}-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 459696
• 分子式: C19H21N7OS
• 平均质量: 395.48134
• 单一同位素质量: 395.15282933
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(c2c3sccc3ncn2)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1ncnc2c1scc2
• InChI: InChI=1S/C19H21N7OS/c1-20-19-23-13-4-8-26(17-16-14(5-9-28-16)21-11-22-17)10-12(13)15(24-19)18(27)25-6-2-3-7-25/h5,9,11H,2-4,6-8,10H2,1H3,(H,20,23,24)
• InChIKey: LGGFQJOMNPAEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(pyrrolidine-1-carbonyl)-6-{thieno[3,2-d]pyrimidin-4-yl}-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(pyrrolidine-1-carbonyl)-6-{thieno[3,2-d]pyrimidin-4-yl}-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-4-(pyrrolidin-1-ylcarbonyl)-6-thieno[3,2-d]pyrimidin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.06071
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1190555
• LogD (pH = 7.4): 2.1259031
• Log P: 2.125991
• 摩尔折射率: 110.6218 cm^3
• 极化性: 40.854244 Å^3

Provided by Chembridge

• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.76