2-cyclopropyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 606841
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(c2c(nc1C1CC1)CCNCC2)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(c1nc(nc2c1CCNCC2)C1CC1)C
• InChI: InChI=1S/C20H33N5O/c1-24(13-15-7-10-25(14-15)11-12-26-2)20-17-5-8-21-9-6-18(17)22-19(23-20)16-3-4-16/h15-16,21H,3-14H2,1-2H3
• InChIKey: RKKCCKUWJVIJBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5946426
• LogD (pH = 7.4): -1.740255
• Log P: 1.9729625
• 摩尔折射率: 106.8356 cm^3
• 极化性: 40.46312 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.51
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7