2-cyclopropyl-N-[2-(morpholin-4-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 509640
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1c(nc2c(c1NCC(N1CCOCC1)CC)CCNCC2)C1CC1
• Canonical SMILES: CCC(N1CCOCC1)CNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C19H31N5O/c1-2-15(24-9-11-25-12-10-24)13-21-19-16-5-7-20-8-6-17(16)22-18(23-19)14-3-4-14/h14-15,20H,2-13H2,1H3,(H,21,22,23)
• InChIKey: WNCSMZOVSVILHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(morpholin-4-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-[2-(morpholin-4-yl)butyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-(2-morpholin-4-ylbutyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.917437
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7290447
• LogD (pH = 7.4): -0.2636449
• Log P: 1.9706904
• 摩尔折射率: 102.0244 cm^3
• 极化性: 38.622166 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: 1.11
• LOG S: -1.66
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6