(3S)-N,N-dimethyl-1-[2-methyl-7-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-amine

• ChemBase编号: 844986
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)c1ccncc1)N1C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)c1nc(C)nc2c1CCN(CC2)c1ccncc1)C
• InChI: InChI=1S/C20H28N6/c1-15-22-19-8-13-25(16-4-9-21-10-5-16)12-7-18(19)20(23-15)26-11-6-17(14-26)24(2)3/h4-5,9-10,17H,6-8,11-14H2,1-3H3/t17-/m0/s1
• InChIKey: VOYWHGDJEGUPRG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[2-methyl-7-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[2-methyl-7-(pyridin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-amine
• 别名: (3S)-N,N-dimethyl-1-(2-methyl-7-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 摩尔折射率: 107.0456 cm^3
• 极化性: 39.597767 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7112896
• LogD (pH = 7.4): -0.16622344
• Log P: 2.4208658

Provided by Chembridge

• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.65