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

• ChemBase编号: 566618
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C17H29N5O/c1-13-20-16-4-7-18-6-3-15(16)17(21-13)19-11-14-5-8-22(12-14)9-10-23-2/h14,18H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: PZSLETRKAMXKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-2-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: 2
• LogD (pH = 5.5): -6.0100474
• LogD (pH = 7.4): -3.1131885
• Log P: 0.6119739
• 摩尔折射率: 95.2016 cm^3
• 极化性: 35.668697 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.88
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6