N,N-dimethyl-4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 662983
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N1CCC(NCc2ncccc2)CC1
• Canonical SMILES: CN(c1nc(N2CCC(CC2)NCc2ccccn2)c2c(n1)CCCC2)C
• InChI: InChI=1S/C21H30N6/c1-26(2)21-24-19-9-4-3-8-18(19)20(25-21)27-13-10-16(11-14-27)23-15-17-7-5-6-12-22-17/h5-7,12,16,23H,3-4,8-11,13-15H2,1-2H3
• InChIKey: UBKGIZOZLPEWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: N,N-dimethyl-4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: N,N-dimethyl-4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2540274
• LogD (pH = 7.4): 1.7132554
• Log P: 3.0972676
• 摩尔折射率: 110.9873 cm^3
• 极化性: 41.51914 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 3.4
• LOG S: -2.47
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5