1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 515623
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: Cc1nc(N2CCC(CC2)(O)CN2CCCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H31N5O/c1-15-21-17-5-9-20-8-4-16(17)18(22-15)24-12-6-19(25,7-13-24)14-23-10-2-3-11-23/h20,25H,2-14H2,1H3
• InChIKey: DUWSUIVITNTQMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.328846
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.1242085
• LogD (pH = 7.4): -3.8369517
• Log P: 0.81175345
• 摩尔折射率: 101.9976 cm^3
• 极化性: 38.55019 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.2
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3