N,N-dimethyl-7-(4-methyl-1H-pyrrole-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 728307
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1[nH]cc(c1)C)CC2)N(C)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C20H22N6O/c1-13-10-16(22-11-13)20(27)26-9-6-15-17(12-26)23-18(24-19(15)25(2)3)14-4-7-21-8-5-14/h4-5,7-8,10-11,22H,6,9,12H2,1-3H3
• InChIKey: LCXPBXNIMHUYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(4-methyl-1H-pyrrole-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(4-methyl-1H-pyrrole-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.730435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5303757
• LogD (pH = 7.4): 2.557736
• Log P: 2.5580955
• 摩尔折射率: 116.6679 cm^3
• 极化性: 39.429073 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.06
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3