1-[2-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]piperidin-3-ol

• ChemBase编号: 716241
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(nc2c(c1NCCN1CC(O)CCC1)CCNCC2)C1CC1
• Canonical SMILES: OC1CCCN(C1)CCNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C18H29N5O/c24-14-2-1-10-23(12-14)11-9-20-18-15-5-7-19-8-6-16(15)21-17(22-18)13-3-4-13/h13-14,19,24H,1-12H2,(H,20,21,22)
• InChIKey: DSLGLVAQAZXBIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]piperidin-3-ol
• IUPAC传统名: 1-[2-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]piperidin-3-ol
• 别名: 1-{2-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886425
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.7199736
• LogD (pH = 7.4): -1.7605938
• Log P: 1.1034173
• 摩尔折射率: 97.5106 cm^3
• 极化性: 36.70904 Å^3
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.44
• LOG S: -0.98
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 5