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

• ChemBase编号: 313522
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: Cc1nc(NCC2(CCCC2)N2CCOCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H31N5O/c1-15-22-17-5-9-20-8-4-16(17)18(23-15)21-14-19(6-2-3-7-19)24-10-12-25-13-11-24/h20H,2-14H2,1H3,(H,21,22,23)
• InChIKey: SKNPTMVQFCYUBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.77557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7434368
• LogD (pH = 7.4): -0.95439154
• Log P: 1.4332086
• 摩尔折射率: 101.9852 cm^3
• 极化性: 38.623135 Å^3
• 极化表面积: 62.31 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -1.68
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 4