N,N-dimethyl-7-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 518512
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1c(c2c(nc1N(C)C)CCN(Cc1cn(nc1)C)CC2)N1CCCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(CC1)nc(nc2N1CCCC1)N(C)C
• InChI: InChI=1S/C19H29N7/c1-23(2)19-21-17-7-11-25(14-15-12-20-24(3)13-15)10-6-16(17)18(22-19)26-8-4-5-9-26/h12-13H,4-11,14H2,1-3H3
• InChIKey: GYLWMUGZVQGSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: N,N-dimethyl-7-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.70905083
• LogD (pH = 7.4): 1.5458028
• Log P: 2.3969672
• 摩尔折射率: 118.9255 cm^3
• 极化性: 39.14296 Å^3
• 极化表面积: 53.32 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.43
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4