N,N-dimethyl-4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase编号: 481044
• 分子式: C20H29N7
• 平均质量: 367.49116
• 单一同位素质量: 367.24844396
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)c1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C20H29N7/c1-15-13-21-8-6-18(15)26-9-4-10-27(12-11-26)19-16-5-7-22-14-17(16)23-20(24-19)25(2)3/h6,8,13,22H,4-5,7,9-12,14H2,1-3H3
• InChIKey: WDKSPRNSIMNRCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.99709797
• LogD (pH = 7.4): 0.78667295
• Log P: 2.3127244
• 摩尔折射率: 112.1727 cm^3
• 极化性: 40.81196 Å^3
• 极化表面积: 60.42 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: 1.96
• LOG S: -2.54
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 3