1-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase编号: 651252
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1c(c2c(nc1N)CCCC2)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C16H26N6O/c17-14(23)11-4-3-8-22(10-11)9-7-19-15-12-5-1-2-6-13(12)20-16(18)21-15/h11H,1-10H2,(H2,17,23)(H3,18,19,20,21)
• InChIKey: CMYHIBSRUFNOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}piperidine-3-carboxamide
• 别名: 1-{2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.796612
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5935192
• LogD (pH = 7.4): -0.69102937
• Log P: 0.7337214
• 摩尔折射率: 93.0036 cm^3
• 极化性: 34.04928 Å^3
• 极化表面积: 110.16 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: 4
• 质子供体: 3
• Log P: 1.53
• LOG S: -1.92
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 5