2-(pyrrolidin-1-yl)-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 386477
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(nc(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H35N5O/c33-26(25-23-9-3-4-10-24(23)28-27(29-25)31-14-5-6-15-31)30-17-12-22(13-18-30)32-16-11-20-7-1-2-8-21(20)19-32/h1-2,7-8,22H,3-6,9-19H2
• InChIKey: BCPMWKOFKRFJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• 别名: 4-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9203222
• LogD (pH = 7.4): 2.5743876
• Log P: 4.0435433
• 摩尔折射率: 133.5694 cm^3
• 极化性: 49.952774 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -5.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3