(2R,6S)-2,6-dimethyl-4-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)morpholine

• ChemBase编号: 647212
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H31N5O/c1-14-11-24(12-15(2)25-14)16-5-9-23(10-6-16)19-17-3-7-20-8-4-18(17)21-13-22-19/h13-16,20H,3-12H2,1-2H3/t14-,15+
• InChIKey: MIRLYVNXCCXGNE-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)morpholine
• 别名: 4-{4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3680363
• LogD (pH = 7.4): -1.4991993
• Log P: 1.3104146
• 摩尔折射率: 101.5624 cm^3
• 极化性: 38.699493 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.16
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 2